Information card for entry 1512033

Structure parameters

• Formula: C17 H18 N4 O3
• Calculated formula: C17 H18 N4 O3
• SMILES: O1[C@]23N(c4c([C@@]2(CC1)C=CC[C@@H]3N=N#N)cccc4)C(=O)OCC.O1[C@@]23N(c4c([C@]2(CC1)C=CC[C@H]3N=N#N)cccc4)C(=O)OCC
• Title of publication: An approach to the skeleton of aspidophylline a.
• Authors of publication: Li, Qi; Li, Guang; Ma, Shaobo; Feng, Pengju; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2601 - 2603
• a: 7.743 ± 0.004 Å
• b: 20.491 ± 0.01 Å
• c: 10.441 ± 0.006 Å
• α: 90°
• β: 106.285 ± 0.007°
• γ: 90°
• Cell volume: 1590.1 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2674
• Weighted residual factors for all reflections included in the refinement: 0.3161
• Goodness-of-fit parameter for all reflections included in the refinement: 2.354
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No